Materials Data on Mg4P6SN12 by Materials Project

Abstract

Mg4P6N12S crystallizes in the cubic I-43m space group. The structure is three-dimensional. Mg2+ is bonded to three equivalent N3- and one S2- atom to form MgSN3 tetrahedra that share corners with three equivalent MgSN3 tetrahedra and corners with six equivalent PN4 tetrahedra. All Mg–N bond lengths are 2.08 Å. The Mg–S bond length is 2.47 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent MgSN3 tetrahedra and corners with four equivalent PN4 tetrahedra. All P–N bond lengths are 1.64 Å. N3- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent P5+ atoms. S2- is bonded in a tetrahedral geometry to four equivalent Mg2+ atoms.